tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

C14H13Cl2NO2S — CID 116688222

IUPACtert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3
InChIKeyDDDSDQKSKUGVSP-UHFFFAOYSA-N
MW330.24 g/mol
LogP5.07
Rot. Bonds2

About tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate

tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (PubChem CID 116688222) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
PubChem CID116688222
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Nametert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1
InChIInChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3
InChIKeyDDDSDQKSKUGVSP-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.24
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-Dichlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 65813927
3-(3-Chlorophenyl)-1,2-thiazole-5-carboxylic acid
CID 13073230
Methyl 4-chloro-3-(3-fluorophenyl)-1,2-thiazole-5-carboxylate
CID 85834642
Dimethyl 3-(2,6-dichlorophenyl)-1,2-thiazole-4,5-dicarboxylate
CID 2726506
Ethyl 3-phenylisothiazole-5-carboxylate
CID 11195656
Methyl 3-phenyl-1,2-thiazole-5-carboxylate
CID 13723255
Ethyl 3-(2-fluorophenyl)isothiazole-5-carboxylate
CID 22437348
Ethyl 3-(4-fluorophenyl)isothiazole-5-carboxylate
CID 68327941
Methyl 4-chloro-3-phenyl-1,2-thiazole-5-carboxylate
CID 13802141
Methyl 4-chloro-3-(3-chlorophenyl)-1,2-thiazole-5-carboxylate
CID 13802142
[(1R)-1-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]ethyl] acetate
CID 44603814
3-(2-Chloro-4-fluorophenyl)-1,2-thiazole-5-carboxylic acid
CID 65816392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate (CID 116688222) is tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(-c2ccc(Cl)cc2Cl)ns1.
What is the InChIKey of tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
The InChIKey is DDDSDQKSKUGVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-14(2,3)19-13(18)12-7-11(17-20-12)9-5-4-8(15)6-10(9)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate?
tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate has a molecular weight of 330.24 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-dichlorophenyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 116688222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).